PubChemLite - Nsc667730 (C33H31ClN4O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N

InChI

InChI=1S/C33H31ClN4O9S/c1-17-25(15-35)33(48)38(28(22-9-7-6-8-10-22)27(17)37-36-24-13-11-23(34)12-14-24)32-31(46-21(5)42)30(45-20(4)41)29(44-19(3)40)26(47-32)16-43-18(2)39/h6-14,26,29-32H,16H2,1-5H3

InChIKey

GJARVTKOPNEYGW-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-[(4-chlorophenyl)diazenyl]-5-cyano-4-methyl-2-phenyl-6-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	695.15728	264.5
[M+Na]+	717.13922	270.5
[M-H]-	693.14272	275.2
[M+NH4]+	712.18382	261.7
[M+K]+	733.11316	268.2
[M+H-H2O]+	677.14726	246.7
[M+HCOO]-	739.14820	269.5
[M+CH3COO]-	753.16385	285.6
[M+Na-2H]-	715.12467	256.9
[M]+	694.14945	270.6
[M]-	694.15055	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.15728

264.5

[M+Na]+

717.13922

270.5

[M-H]-

693.14272

275.2

[M+NH4]+

712.18382

261.7

[M+K]+

733.11316

268.2

[M+H-H2O]+

677.14726

246.7

[M+HCOO]-

739.14820

269.5

[M+CH3COO]-

753.16385

285.6

[M+Na-2H]-

715.12467

256.9

[M]+

694.14945

270.6

[M]-

694.15055

270.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc667730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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